Project ID: plumID:19.060
Source: 2_ala2/simulation/plumed.dat
Originally used with PLUMED version: 2.5
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
# Load fileLOADLoads a library, possibly defining new actions. More detailsFILE=../../0_code/NeuralNetworkVes.cppfile to be loaded
# set up two variables for Phi and Psi dihedral angles phi:TORSIONCalculate a torsional angle. More detailsATOMS=5,7,9,15 psi:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=7,9,15,17the four atoms involved in the torsional angle
# nn biasNN_VES... LABEL=nn ARG=phi NODES=48,24,12 OPTIM=ADAM ACTIVATION=RELU GRID_MIN=-pi GRID_MAX=pi GRID_BIN=50 TEMP=300 AVE_STRIDE=500 PRINT_STRIDE=1000 TARGET_STRIDE=1 GAMMA=10 LRATE=0.001 TAU_KL=10000 DECAY=1000 ADAPTIVE_DECAY=0.5 ... NN_VESThis action is not part of PLUMED and was included by using a LOAD command More detailsPrint quantities to a file. More detailsSTRIDE=500the frequency with which the quantities of interest should be outputARGthe input for this action is the scalar output from one or more other actionsFILE=COLVARthe name of the file on which to output these quantitiesFMT=%10.8fthe format that should be used to output real numbers